Phenylthiohydantoin-DL-alanine(4333-19-1) MS
Product NamePhenylthiohydantoin-DL-alanine
CAS4333-19-1
Molecular FormulaC10H10N2OS
Molecular Weight206.26
InChIInChI=1S/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)
InChIKey XGPFPXALZVOKRI-UHFFFAOYSA-N
SmilesC1(=S)NC(C)C(=O)N1C1=CC=CC=C1
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MassMS-NW-2048 5-methyl-3-phenyl-2-thioxo-4-imidazolidone C10H10N2OS (Mass of molecular ion: 206)
Source Temperature: 200 °C Sample Temperature: 200 °C Direct, 75 eV
15.0 1.3 17.0 1.2 18.0 5.3 26.0 1.2 27.0 5.6 28.0 6.9 38.0 1.7 39.0 3.5 41.0 2.3 42.0 4.9 43.0 4.2 45.0 1.9 50.0 3.7 51.0 12.3 52.0 1.6 54.0 3.9 55.0 1.6 59.0 2.7 60.0 2.8 63.0 2.6 64.0 2.8 65.0 2.5 74.0 1.3 75.0 1.5 76.0 2.6 77.0 37.7 78.0 3.2 86.0 13.6 87.0 21.7 88.0 2.0 89.0 4.6 90.0 1.2 91.0 4.1 92.0 4.7 93.0 3.2 103.0 1.9 104.0 13.1 105.0 10.0 106.0 1.2 108.0 1.2 109.0 3.3 110.0 1.3 118.0 2.0 119.0 2.6 120.0 13.1 121.0 1.2 135.0 60.7 136.0 11.3 137.0 3.7 145.0 2.9 146.0 1.1 150.0 1.3 151.0 1.2 173.0 2.5 177.0 14.6 178.0 2.3 179.0 2.8 203.0 1.9 204.0 5.0 205.0 13.9 206.0 100.0 207.0 12.9 208.0 5.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H10 N2 O S 0.036 g : 0.5 ml DMSO-d6 5-methyl-3-phenyl-2-thioxo-4-imidazolidone 
Assign. Shift(ppm)
A 10.5 B 7.477 C 7.429 D 7.296 E 4.457 F 1.396
Hz ppm Int.4214.63 10.546 191 2999.11 7.505 102 2997.59 7.501 185 2995.91 7.497 89 2992.40 7.488 108 2990.57 7.483 478 2989.04 7.480 259 2984.62 7.469 186 2983.09 7.465 447 2980.50 7.458 83 2975.46 7.446 133 2973.94 7.442 266 2972.56 7.438 176 2969.21 7.430 91 2966.77 7.424 270 2963.87 7.417 63 2960.82 7.409 56 2959.44 7.406 85 2958.07 7.402 43 2921.14 7.310 380 2919.62 7.306 592 2917.48 7.301 140 2914.28 7.293 216 2912.75 7.289 402 2911.53 7.286 341 2908.78 7.279 49 1792.60 4.486 48 1791.53 4.483 49 1785.58 4.468 170 1784.36 4.465 172 1778.56 4.451 172 1777.34 4.448 180 1771.39 4.433 52 1770.32 4.430 54 561.68 1.406 1000 554.50 1.388 996
in DMSO-d6
KBr disc
nujol mull
